4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase编号: 195474
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CCNC(=O)OC(C)(C)C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)CCNC(=O)OC(C)(C)C)cc(c2)C
• InChI: InChI=1S/C20H25NO6/c1-6-13-11-17(23)26-15-10-12(2)9-14(18(13)15)25-16(22)7-8-21-19(24)27-20(3,4)5/h9-11H,6-8H2,1-5H3,(H,21,24)
• InChIKey: YFTMYJXTGKIEAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC传统名: 4-ethyl-7-methyl-2-oxochromen-5-yl 3-[(tert-butoxycarbonyl)amino]propanoate

登记号

• PubChem SID: 164251384
• PubChem CID: 1749041

理论计算性质

• Acid pKa: 14.727582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4529855
• LogD (pH = 7.4): 3.4529855
• Log P: 3.4529855
• 摩尔折射率: 99.5373 cm^3
• 极化性: 38.569317 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds